REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ap4_1_B DATA FIRST_RESID 8 DATA SEQUENCE LQNIIYNPVI PFVGTIPDQL DPGTLIVIRG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE MVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.898 176.870 0.046 0.000 1.165 8 L CA 0.000 54.846 54.840 0.010 0.000 0.813 8 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 9 Q N 0.359 120.212 119.800 0.087 0.000 2.306 9 Q HA 0.482 4.823 4.340 0.001 0.000 0.269 9 Q C -0.338 175.779 176.000 0.194 0.000 1.053 9 Q CA -0.708 55.178 55.803 0.138 0.000 0.879 9 Q CB 1.711 30.557 28.738 0.180 0.000 1.344 9 Q HN 0.666 nan 8.270 nan 0.000 0.464 10 N N -0.678 118.130 118.700 0.179 0.000 2.725 10 N HA -0.177 4.564 4.740 0.001 0.000 0.249 10 N C -0.748 174.877 175.510 0.192 0.000 1.103 10 N CA 0.732 53.907 53.050 0.208 0.000 0.707 10 N CB -1.604 37.054 38.487 0.285 0.000 1.043 10 N HN 0.553 nan 8.380 nan 0.000 0.553 11 I N 0.721 121.307 120.570 0.026 0.000 2.648 11 I HA 0.066 4.236 4.170 0.001 0.000 0.284 11 I C 0.735 176.660 176.117 -0.320 0.000 1.153 11 I CA 0.083 61.258 61.300 -0.208 0.000 1.426 11 I CB 0.314 38.075 38.000 -0.397 0.000 1.381 11 I HN 0.059 nan 8.210 nan 0.000 0.571 12 I N 6.595 126.955 120.570 -0.350 0.000 2.377 12 I HA 0.279 4.450 4.170 0.001 0.000 0.293 12 I C -0.529 175.312 176.117 -0.460 0.000 0.987 12 I CA -0.534 60.590 61.300 -0.293 0.000 1.185 12 I CB 1.120 39.001 38.000 -0.198 0.000 1.341 12 I HN 0.382 nan 8.210 nan 0.000 0.455 13 Y N 3.684 123.959 120.300 -0.041 0.000 2.341 13 Y HA 0.262 4.812 4.550 0.001 0.000 0.337 13 Y C 0.815 176.685 175.900 -0.051 0.000 1.014 13 Y CA -0.941 57.133 58.100 -0.043 0.000 1.111 13 Y CB 0.731 39.180 38.460 -0.018 0.000 1.194 13 Y HN 0.608 nan 8.280 nan 0.000 0.462 14 N N 1.864 120.621 118.700 0.096 0.000 2.699 14 N HA -0.184 4.556 4.740 0.001 0.000 0.256 14 N C -2.757 172.752 175.510 -0.003 0.000 0.993 14 N CA -0.344 52.729 53.050 0.039 0.000 0.759 14 N CB -0.705 37.824 38.487 0.070 0.000 0.906 14 N HN 0.329 nan 8.380 nan 0.000 0.541 15 P HA 0.083 nan 4.420 nan 0.000 0.272 15 P C 0.186 177.490 177.300 0.006 0.000 1.223 15 P CA -0.187 62.882 63.100 -0.051 0.000 0.784 15 P CB 0.842 32.359 31.700 -0.305 0.000 0.923 16 V N 3.327 123.290 119.914 0.082 0.000 2.614 16 V HA 0.076 4.197 4.120 0.001 0.000 0.291 16 V C 0.790 176.939 176.094 0.091 0.000 1.049 16 V CA -0.098 62.245 62.300 0.072 0.000 1.038 16 V CB 0.324 32.192 31.823 0.075 0.000 0.980 16 V HN 0.353 nan 8.190 nan 0.000 0.481 17 I N 6.266 126.868 120.570 0.053 0.000 2.359 17 I HA 0.396 4.567 4.170 0.001 0.000 0.294 17 I C -1.741 174.412 176.117 0.059 0.000 0.987 17 I CA -2.468 58.861 61.300 0.049 0.000 1.225 17 I CB 1.244 39.258 38.000 0.023 0.000 1.366 17 I HN 0.519 nan 8.210 nan 0.000 0.466 18 P HA 0.240 nan 4.420 nan 0.000 0.276 18 P C -0.993 176.295 177.300 -0.020 0.000 1.230 18 P CA -0.138 62.957 63.100 -0.008 0.000 0.776 18 P CB 0.761 32.514 31.700 0.088 0.000 0.888 19 F N 3.480 123.274 119.950 -0.260 0.000 2.436 19 F HA 0.467 4.994 4.527 0.001 0.000 0.340 19 F C -1.001 174.662 175.800 -0.229 0.000 1.113 19 F CA -0.730 57.162 58.000 -0.180 0.000 1.022 19 F CB 1.407 40.331 39.000 -0.128 0.000 1.128 19 F HN 0.059 nan 8.300 nan 0.000 0.466 20 V N 5.590 124.936 119.914 -0.946 0.000 2.447 20 V HA 0.700 4.821 4.120 0.001 0.000 0.292 20 V C -0.104 175.427 176.094 -0.940 0.000 1.021 20 V CA -0.513 61.359 62.300 -0.714 0.000 0.850 20 V CB 1.193 32.850 31.823 -0.278 0.000 1.005 20 V HN 1.049 nan 8.190 nan 0.000 0.426 21 G N 1.350 109.655 108.800 -0.826 0.000 2.591 21 G HA2 0.529 4.489 3.960 0.001 0.000 0.306 21 G HA3 0.529 4.489 3.960 0.001 0.000 0.306 21 G C -0.480 174.374 174.900 -0.077 0.000 1.334 21 G CA -0.601 44.245 45.100 -0.422 0.000 0.981 21 G HN 0.512 nan 8.290 nan 0.000 0.491 22 T N 1.673 116.199 114.554 -0.047 0.000 2.888 22 T HA 0.262 4.612 4.350 0.001 0.000 0.301 22 T C 0.687 175.368 174.700 -0.032 0.000 1.001 22 T CA -0.094 61.990 62.100 -0.026 0.000 1.147 22 T CB -0.261 68.584 68.868 -0.038 0.000 0.931 22 T HN 0.268 nan 8.240 nan 0.000 0.541 23 I N 8.597 129.138 120.570 -0.048 0.000 2.416 23 I HA 0.217 4.387 4.170 0.001 0.000 0.288 23 I C -1.165 174.820 176.117 -0.219 0.000 1.051 23 I CA -2.098 59.092 61.300 -0.183 0.000 1.375 23 I CB 1.601 39.582 38.000 -0.032 0.000 1.407 23 I HN 0.585 nan 8.210 nan 0.000 0.516 24 P HA 0.039 nan 4.420 nan 0.000 0.242 24 P C -0.311 176.753 177.300 -0.393 0.000 1.197 24 P CA 0.874 63.814 63.100 -0.265 0.000 0.765 24 P CB 0.163 31.741 31.700 -0.202 0.000 0.936 25 D N -2.002 118.096 120.400 -0.503 0.000 2.639 25 D HA 0.099 4.739 4.640 0.001 0.000 0.271 25 D C -1.137 175.003 176.300 -0.267 0.000 1.254 25 D CA -0.699 52.928 54.000 -0.623 0.000 0.810 25 D CB 1.173 41.118 40.800 -1.424 0.000 1.351 25 D HN -0.232 nan 8.370 nan 0.000 0.427 26 Q N 0.753 120.456 119.800 -0.163 0.000 2.395 26 Q HA 0.169 4.510 4.340 0.001 0.000 0.271 26 Q C -0.120 175.966 176.000 0.144 0.000 1.026 26 Q CA 0.090 55.893 55.803 -0.001 0.000 0.900 26 Q CB 0.563 29.292 28.738 -0.014 0.000 1.266 26 Q HN 0.405 nan 8.270 nan 0.000 0.430 27 L N 4.843 126.174 121.223 0.180 0.000 2.391 27 L HA 0.165 4.505 4.340 0.001 0.000 0.249 27 L C -0.296 176.666 176.870 0.155 0.000 1.308 27 L CA -0.383 54.601 54.840 0.239 0.000 1.209 27 L CB -0.274 41.939 42.059 0.257 0.000 1.401 27 L HN 0.605 nan 8.230 nan 0.000 0.416 28 D N 2.953 123.449 120.400 0.160 0.000 2.329 28 D HA 0.222 4.862 4.640 0.001 0.000 0.246 28 D C -2.131 174.229 176.300 0.100 0.000 1.111 28 D CA -1.376 52.684 54.000 0.100 0.000 0.941 28 D CB 0.900 41.755 40.800 0.092 0.000 1.169 28 D HN 0.089 nan 8.370 nan 0.000 0.441 29 P HA 0.009 nan 4.420 nan 0.000 0.261 29 P C 0.816 178.159 177.300 0.071 0.000 1.173 29 P CA 0.738 63.873 63.100 0.059 0.000 0.760 29 P CB 0.372 32.095 31.700 0.039 0.000 0.783 30 G N 1.864 110.706 108.800 0.070 0.000 2.234 30 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 30 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 30 G C 0.285 175.223 174.900 0.063 0.000 0.997 30 G CA 0.025 45.162 45.100 0.063 0.000 0.623 30 G HN 0.608 nan 8.290 nan 0.000 0.514 31 T N 2.277 116.884 114.554 0.089 0.000 2.902 31 T HA 0.473 4.824 4.350 0.001 0.000 0.301 31 T C 0.565 175.279 174.700 0.023 0.000 1.012 31 T CA 0.397 62.526 62.100 0.049 0.000 1.151 31 T CB 0.969 69.922 68.868 0.141 0.000 0.946 31 T HN 0.374 nan 8.240 nan 0.000 0.542 32 L N 3.895 125.078 121.223 -0.067 0.000 2.325 32 L HA 0.602 4.942 4.340 0.001 0.000 0.278 32 L C -0.114 176.698 176.870 -0.096 0.000 1.023 32 L CA -0.926 53.883 54.840 -0.052 0.000 0.811 32 L CB 1.456 43.474 42.059 -0.068 0.000 1.249 32 L HN 0.510 nan 8.230 nan 0.000 0.431 33 I N 3.178 123.703 120.570 -0.075 0.000 2.382 33 I HA 0.347 4.517 4.170 0.001 0.000 0.286 33 I C -0.661 175.331 176.117 -0.208 0.000 1.002 33 I CA -0.712 60.468 61.300 -0.200 0.000 1.135 33 I CB 2.028 39.980 38.000 -0.080 0.000 1.288 33 I HN 0.193 nan 8.210 nan 0.000 0.448 34 V N 7.734 127.476 119.914 -0.287 0.000 2.370 34 V HA 0.474 4.594 4.120 0.001 0.000 0.283 34 V C -0.017 175.958 176.094 -0.198 0.000 1.023 34 V CA -0.346 61.843 62.300 -0.185 0.000 0.857 34 V CB 1.764 33.498 31.823 -0.149 0.000 0.985 34 V HN 0.492 nan 8.190 nan 0.000 0.443 35 I N 5.725 126.240 120.570 -0.092 0.000 2.410 35 I HA 0.547 4.718 4.170 0.001 0.000 0.286 35 I C -0.026 176.121 176.117 0.050 0.000 1.009 35 I CA -0.520 60.751 61.300 -0.048 0.000 1.111 35 I CB 1.686 39.693 38.000 0.012 0.000 1.262 35 I HN 0.443 nan 8.210 nan 0.000 0.443 36 R N 4.178 124.641 120.500 -0.061 0.000 2.445 36 R HA 0.834 5.174 4.340 0.001 0.000 0.308 36 R C -0.106 175.954 176.300 -0.400 0.000 0.961 36 R CA -0.617 55.404 56.100 -0.132 0.000 0.862 36 R CB 2.333 32.613 30.300 -0.034 0.000 1.144 36 R HN 0.859 nan 8.270 nan 0.000 0.447 37 G N 0.567 108.796 108.800 -0.951 0.000 2.561 37 G HA2 0.270 4.231 3.960 0.001 0.000 0.310 37 G HA3 0.270 4.231 3.960 0.001 0.000 0.310 37 G C -2.025 172.076 174.900 -1.333 0.000 1.292 37 G CA -0.480 43.797 45.100 -1.371 0.000 0.811 37 G HN 0.624 nan 8.290 nan 0.000 0.482 38 H N -1.567 116.975 119.070 -0.880 0.000 2.974 38 H HA 0.617 5.174 4.556 0.001 0.000 0.366 38 H C -1.313 174.012 175.328 -0.005 0.000 1.155 38 H CA -0.676 55.204 56.048 -0.280 0.000 1.186 38 H CB 2.181 31.880 29.762 -0.105 0.000 1.799 38 H HN 0.402 nan 8.280 nan 0.000 0.541 39 V N 6.370 126.047 119.914 -0.395 0.000 2.385 39 V HA 0.271 4.392 4.120 0.001 0.000 0.269 39 V C -2.071 173.664 176.094 -0.597 0.000 1.043 39 V CA -1.584 60.508 62.300 -0.347 0.000 0.906 39 V CB 0.553 32.171 31.823 -0.341 0.000 0.995 39 V HN 0.771 nan 8.190 nan 0.000 0.467 40 P HA -0.013 nan 4.420 nan 0.000 0.267 40 P C 1.157 178.393 177.300 -0.107 0.000 1.201 40 P CA 0.327 63.394 63.100 -0.056 0.000 0.775 40 P CB 0.585 32.293 31.700 0.014 0.000 0.854 41 S N 1.910 117.605 115.700 -0.007 0.000 2.407 41 S HA -0.210 4.261 4.470 0.001 0.000 0.235 41 S C 1.092 175.669 174.600 -0.038 0.000 1.036 41 S CA 2.037 60.224 58.200 -0.022 0.000 1.013 41 S CB -0.847 62.367 63.200 0.023 0.000 0.820 41 S HN 0.634 nan 8.310 nan 0.000 0.476 42 D N 0.404 120.793 120.400 -0.018 0.000 2.501 42 D HA 0.394 5.034 4.640 0.001 0.000 0.226 42 D C 0.141 176.453 176.300 0.020 0.000 1.198 42 D CA 0.049 54.051 54.000 0.003 0.000 0.830 42 D CB -0.134 40.678 40.800 0.020 0.000 1.014 42 D HN 0.411 nan 8.370 nan 0.000 0.496 43 A N 0.336 123.148 122.820 -0.013 0.000 2.401 43 A HA 0.313 4.633 4.320 0.001 0.000 0.259 43 A C 0.554 178.277 177.584 0.232 0.000 1.103 43 A CA -0.344 51.743 52.037 0.084 0.000 0.789 43 A CB 0.696 19.703 19.000 0.012 0.000 1.035 43 A HN 0.011 nan 8.150 nan 0.000 0.491 44 D N 0.358 120.922 120.400 0.274 0.000 2.380 44 D HA 0.130 4.770 4.640 0.001 0.000 0.212 44 D C 0.510 176.914 176.300 0.173 0.000 1.021 44 D CA 0.860 55.012 54.000 0.254 0.000 0.884 44 D CB 0.331 41.189 40.800 0.097 0.000 1.001 44 D HN 0.789 nan 8.370 nan 0.000 0.506 45 R N -0.454 120.144 120.500 0.162 0.000 2.709 45 R HA 0.487 4.827 4.340 0.001 0.000 0.270 45 R C -1.452 174.906 176.300 0.096 0.000 1.038 45 R CA -0.952 55.060 56.100 -0.147 0.000 0.872 45 R CB 0.730 30.869 30.300 -0.268 0.000 1.259 45 R HN -0.054 nan 8.270 nan 0.000 0.473 46 F N -0.834 118.999 119.950 -0.194 0.000 2.715 46 F HA 0.634 5.162 4.527 0.001 0.000 0.318 46 F C -1.887 173.780 175.800 -0.223 0.000 1.141 46 F CA -0.994 56.941 58.000 -0.108 0.000 0.950 46 F CB 1.898 40.885 39.000 -0.022 0.000 1.374 46 F HN 0.771 nan 8.300 nan 0.000 0.477 47 Q N 1.087 120.943 119.800 0.094 0.000 2.353 47 Q HA 0.662 5.002 4.340 0.001 0.000 0.275 47 Q C -2.368 173.730 176.000 0.164 0.000 1.029 47 Q CA -1.120 54.618 55.803 -0.109 0.000 0.848 47 Q CB 2.603 31.277 28.738 -0.107 0.000 1.390 47 Q HN 0.695 nan 8.270 nan 0.000 0.401 48 V N 2.412 122.350 119.914 0.039 0.000 2.347 48 V HA 0.350 4.470 4.120 0.001 0.000 0.280 48 V C -0.925 175.144 176.094 -0.042 0.000 1.021 48 V CA -0.462 61.876 62.300 0.062 0.000 0.847 48 V CB 1.268 33.101 31.823 0.016 0.000 0.990 48 V HN 0.729 nan 8.190 nan 0.000 0.444 49 D N 4.933 125.404 120.400 0.117 0.000 2.308 49 D HA 0.500 5.141 4.640 0.001 0.000 0.242 49 D C -0.383 175.991 176.300 0.123 0.000 1.059 49 D CA -0.224 53.858 54.000 0.137 0.000 0.830 49 D CB 2.474 43.459 40.800 0.309 0.000 1.161 49 D HN 0.332 nan 8.370 nan 0.000 0.494 50 L N 2.464 123.741 121.223 0.090 0.000 2.257 50 L HA 0.322 4.663 4.340 0.001 0.000 0.290 50 L C 0.334 177.308 176.870 0.172 0.000 1.044 50 L CA -0.460 54.468 54.840 0.148 0.000 0.810 50 L CB 0.685 42.836 42.059 0.154 0.000 1.193 50 L HN 0.110 nan 8.230 nan 0.000 0.425 51 Q N 2.134 122.026 119.800 0.153 0.000 2.345 51 Q HA 0.306 4.647 4.340 0.001 0.000 0.268 51 Q C -0.622 175.437 176.000 0.098 0.000 1.054 51 Q CA -0.938 54.937 55.803 0.120 0.000 0.835 51 Q CB 2.565 31.368 28.738 0.108 0.000 1.339 51 Q HN 0.353 nan 8.270 nan 0.000 0.447 52 N N 1.093 119.837 118.700 0.073 0.000 2.439 52 N HA 0.311 5.051 4.740 0.001 0.000 0.243 52 N C -0.046 175.482 175.510 0.030 0.000 1.088 52 N CA 1.295 54.375 53.050 0.051 0.000 0.940 52 N CB 0.225 38.736 38.487 0.041 0.000 1.180 52 N HN 0.807 nan 8.380 nan 0.000 0.505 53 G N 2.305 111.122 108.800 0.028 0.000 2.750 53 G HA2 -0.215 3.745 3.960 0.001 0.000 0.228 53 G HA3 -0.215 3.745 3.960 0.001 0.000 0.228 53 G C 0.026 174.937 174.900 0.018 0.000 1.367 53 G CA 0.097 45.206 45.100 0.014 0.000 0.871 53 G HN 1.121 nan 8.290 nan 0.000 0.560 54 S N -1.784 113.921 115.700 0.008 0.000 2.952 54 S HA 0.603 5.073 4.470 0.001 0.000 0.251 54 S C 0.547 175.151 174.600 0.008 0.000 1.021 54 S CA 1.063 59.271 58.200 0.013 0.000 1.067 54 S CB 0.647 63.845 63.200 -0.003 0.000 1.002 54 S HN 1.959 nan 8.310 nan 0.000 0.574 55 S N 0.698 116.397 115.700 -0.002 0.000 2.560 55 S HA 0.315 4.785 4.470 0.001 0.000 0.284 55 S C 1.041 175.633 174.600 -0.013 0.000 1.327 55 S CA -0.248 57.946 58.200 -0.010 0.000 1.055 55 S CB 0.701 63.891 63.200 -0.016 0.000 0.868 55 S HN 0.308 nan 8.310 nan 0.000 0.506 56 V N 4.240 124.146 119.914 -0.013 0.000 3.048 56 V HA 0.353 4.473 4.120 0.001 0.000 0.241 56 V C 0.836 176.913 176.094 -0.030 0.000 1.129 56 V CA 0.698 62.986 62.300 -0.019 0.000 1.128 56 V CB -0.127 31.694 31.823 -0.004 0.000 0.849 56 V HN 0.789 nan 8.190 nan 0.000 0.475 57 K N 2.131 122.517 120.400 -0.024 0.000 2.604 57 K HA 0.412 4.733 4.320 0.001 0.000 0.247 57 K C -2.730 173.854 176.600 -0.026 0.000 0.956 57 K CA -1.485 54.786 56.287 -0.028 0.000 0.896 57 K CB 1.920 34.408 32.500 -0.021 0.000 1.131 57 K HN 0.182 nan 8.250 nan 0.000 0.440 58 P HA 0.117 nan 4.420 nan 0.000 0.275 58 P C -0.835 176.433 177.300 -0.053 0.000 1.228 58 P CA -0.492 62.581 63.100 -0.045 0.000 0.786 58 P CB 0.734 32.407 31.700 -0.046 0.000 0.927 59 R N 1.633 122.089 120.500 -0.074 0.000 2.484 59 R HA 0.327 4.667 4.340 0.001 0.000 0.293 59 R C 0.125 176.369 176.300 -0.094 0.000 1.023 59 R CA -0.312 55.735 56.100 -0.089 0.000 1.037 59 R CB -0.009 30.215 30.300 -0.127 0.000 0.951 59 R HN 0.641 nan 8.270 nan 0.000 0.418 60 A N 4.660 127.441 122.820 -0.066 0.000 2.561 60 A HA -0.023 4.298 4.320 0.001 0.000 0.234 60 A C -0.371 177.167 177.584 -0.077 0.000 1.055 60 A CA -0.008 52.000 52.037 -0.049 0.000 0.756 60 A CB 0.088 19.081 19.000 -0.012 0.000 0.986 60 A HN 0.804 nan 8.150 nan 0.000 0.505 61 D N 0.468 120.831 120.400 -0.061 0.000 2.423 61 D HA 0.313 4.953 4.640 0.001 0.000 0.238 61 D C -0.203 176.081 176.300 -0.025 0.000 1.142 61 D CA 0.430 54.388 54.000 -0.070 0.000 0.884 61 D CB 0.837 41.623 40.800 -0.024 0.000 1.199 61 D HN 0.162 nan 8.370 nan 0.000 0.438 62 V N 2.458 122.351 119.914 -0.036 0.000 2.284 62 V HA 0.301 4.421 4.120 0.001 0.000 0.274 62 V C 1.280 177.480 176.094 0.176 0.000 1.023 62 V CA -0.577 61.764 62.300 0.068 0.000 0.808 62 V CB 0.837 32.696 31.823 0.060 0.000 1.035 62 V HN 0.686 nan 8.190 nan 0.000 0.445 63 A N 4.422 127.379 122.820 0.228 0.000 1.917 63 A HA -0.107 4.213 4.320 0.001 0.000 0.219 63 A C 0.713 178.602 177.584 0.509 0.000 1.182 63 A CA 2.019 54.269 52.037 0.355 0.000 0.633 63 A CB -0.125 19.106 19.000 0.386 0.000 0.819 63 A HN 0.767 nan 8.150 nan 0.000 0.448 64 F N -0.838 119.204 119.950 0.153 0.000 2.653 64 F HA 0.512 5.040 4.527 0.001 0.000 0.327 64 F C -1.053 174.748 175.800 0.002 0.000 1.195 64 F CA -1.753 56.224 58.000 -0.039 0.000 0.993 64 F CB 0.960 39.700 39.000 -0.435 0.000 1.259 64 F HN 0.241 nan 8.300 nan 0.000 0.478 65 H N 6.540 125.433 119.070 -0.295 0.000 2.595 65 H HA 0.464 5.020 4.556 0.001 0.000 0.313 65 H C -1.939 173.017 175.328 -0.619 0.000 1.023 65 H CA -0.640 55.227 56.048 -0.302 0.000 1.218 65 H CB 0.882 30.675 29.762 0.052 0.000 1.403 65 H HN 0.499 nan 8.280 nan 0.000 0.477 66 F N 6.348 125.620 119.950 -1.131 0.000 2.382 66 F HA 0.323 4.851 4.527 0.001 0.000 0.361 66 F C -0.963 174.258 175.800 -0.964 0.000 1.109 66 F CA -0.563 56.809 58.000 -1.047 0.000 1.031 66 F CB 0.620 39.010 39.000 -1.016 0.000 1.234 66 F HN 0.695 nan 8.300 nan 0.000 0.445 67 N N 8.003 125.889 118.700 -1.357 0.000 2.727 67 N HA 0.332 5.073 4.740 0.001 0.000 0.252 67 N C -3.102 171.671 175.510 -1.230 0.000 1.283 67 N CA -1.741 50.581 53.050 -1.214 0.000 0.782 67 N CB 1.440 39.261 38.487 -1.110 0.000 1.199 67 N HN 0.199 nan 8.380 nan 0.000 0.520 68 P HA 0.084 nan 4.420 nan 0.000 0.265 68 P C -0.886 175.572 177.300 -1.403 0.000 1.193 68 P CA 0.336 62.551 63.100 -1.474 0.000 0.765 68 P CB 0.556 31.099 31.700 -1.928 0.000 0.823 69 R N 2.391 122.197 120.500 -1.157 0.000 2.561 69 R HA 0.409 4.749 4.340 0.001 0.000 0.297 69 R C -0.247 175.587 176.300 -0.777 0.000 0.969 69 R CA -0.494 55.058 56.100 -0.913 0.000 0.879 69 R CB 1.163 31.148 30.300 -0.524 0.000 1.178 69 R HN 0.387 nan 8.270 nan 0.000 0.445 70 F N 0.812 120.690 119.950 -0.120 0.000 2.678 70 F HA 0.169 4.697 4.527 0.001 0.000 0.305 70 F C 0.982 176.762 175.800 -0.033 0.000 1.090 70 F CA -0.469 57.496 58.000 -0.059 0.000 1.272 70 F CB 0.211 39.193 39.000 -0.031 0.000 1.060 70 F HN 0.265 nan 8.300 nan 0.000 0.576 71 K N 1.059 121.497 120.400 0.063 0.000 2.237 71 K HA 0.422 4.742 4.320 0.001 0.000 0.270 71 K C 0.713 177.337 176.600 0.041 0.000 1.015 71 K CA -0.372 55.945 56.287 0.051 0.000 0.949 71 K CB 1.164 33.674 32.500 0.016 0.000 0.976 71 K HN 0.123 nan 8.250 nan 0.000 0.472 72 R N 0.455 120.981 120.500 0.043 0.000 3.835 72 R HA -0.321 4.019 4.340 0.001 0.000 0.455 72 R C 1.254 177.587 176.300 0.055 0.000 0.241 72 R CA 1.448 57.572 56.100 0.039 0.000 1.439 72 R CB -1.966 28.350 30.300 0.028 0.000 0.987 72 R HN 0.865 nan 8.270 nan 0.000 0.570 73 A N 1.615 124.467 122.820 0.055 0.000 2.235 73 A HA 0.349 4.669 4.320 0.001 0.000 0.208 73 A C 1.032 178.668 177.584 0.087 0.000 1.172 73 A CA 1.532 53.610 52.037 0.069 0.000 0.786 73 A CB -0.583 18.453 19.000 0.060 0.000 0.804 73 A HN 1.348 nan 8.150 nan 0.000 0.479 74 G N -1.827 107.014 108.800 0.069 0.000 2.888 74 G HA2 0.064 4.024 3.960 0.001 0.000 0.441 74 G HA3 0.064 4.024 3.960 0.001 0.000 0.441 74 G C -0.011 174.881 174.900 -0.013 0.000 1.461 74 G CA -0.209 44.904 45.100 0.020 0.000 0.897 74 G HN 2.299 nan 8.290 nan 0.000 0.547 75 C N -1.715 117.486 119.300 -0.165 0.000 3.211 75 C HA 0.782 5.243 4.460 0.001 0.000 0.350 75 C C -0.608 174.131 174.990 -0.417 0.000 1.413 75 C CA -1.058 57.796 59.018 -0.273 0.000 1.203 75 C CB 0.758 28.245 27.740 -0.422 0.000 1.506 75 C HN 1.348 nan 8.230 nan 0.000 0.448 76 I N 1.570 121.855 120.570 -0.474 0.000 2.447 76 I HA 0.540 4.711 4.170 0.001 0.000 0.287 76 I C -0.553 175.222 176.117 -0.569 0.000 1.023 76 I CA -0.590 60.336 61.300 -0.623 0.000 1.083 76 I CB 1.883 39.508 38.000 -0.625 0.000 1.245 76 I HN 0.582 nan 8.210 nan 0.000 0.434 77 V N 5.374 124.928 119.914 -0.601 0.000 2.407 77 V HA 0.308 4.429 4.120 0.001 0.000 0.278 77 V C -0.139 175.686 176.094 -0.450 0.000 1.037 77 V CA -0.360 61.672 62.300 -0.448 0.000 0.900 77 V CB 1.269 32.853 31.823 -0.398 0.000 0.983 77 V HN 0.797 nan 8.190 nan 0.000 0.459 78 C N 5.126 124.278 119.300 -0.246 0.000 2.411 78 C HA 0.683 5.143 4.460 0.001 0.000 0.330 78 C C 0.345 175.359 174.990 0.039 0.000 1.224 78 C CA -0.557 58.357 59.018 -0.175 0.000 1.770 78 C CB 0.593 28.302 27.740 -0.051 0.000 2.297 78 C HN 1.069 nan 8.230 nan 0.000 0.507 79 N N -0.400 118.354 118.700 0.091 0.000 3.179 79 N HA 0.509 5.250 4.740 0.001 0.000 0.250 79 N C -1.656 174.155 175.510 0.503 0.000 1.507 79 N CA -0.375 52.886 53.050 0.352 0.000 0.883 79 N CB 1.876 40.486 38.487 0.206 0.000 1.435 79 N HN 0.626 nan 8.380 nan 0.000 0.532 80 T N 1.049 115.950 114.554 0.578 0.000 2.893 80 T HA 0.512 4.863 4.350 0.001 0.000 0.291 80 T C -1.456 173.397 174.700 0.255 0.000 1.028 80 T CA -0.380 61.990 62.100 0.449 0.000 0.995 80 T CB 1.453 70.566 68.868 0.407 0.000 1.051 80 T HN 0.321 nan 8.240 nan 0.000 0.470 81 L N 3.843 125.008 121.223 -0.097 0.000 2.298 81 L HA 0.704 5.044 4.340 0.001 0.000 0.284 81 L C -1.458 175.259 176.870 -0.254 0.000 1.013 81 L CA -0.345 54.172 54.840 -0.537 0.000 0.824 81 L CB 0.418 41.828 42.059 -1.082 0.000 1.221 81 L HN 0.614 nan 8.230 nan 0.000 0.418 82 I N 5.191 125.646 120.570 -0.191 0.000 2.436 82 I HA 0.386 4.556 4.170 0.001 0.000 0.289 82 I C -0.181 175.860 176.117 -0.127 0.000 1.010 82 I CA -0.798 60.438 61.300 -0.106 0.000 1.098 82 I CB 1.566 39.547 38.000 -0.032 0.000 1.266 82 I HN 0.615 nan 8.210 nan 0.000 0.434 83 N N 5.891 124.526 118.700 -0.109 0.000 2.714 83 N HA -0.221 4.519 4.740 0.001 0.000 0.252 83 N C -0.193 175.235 175.510 -0.137 0.000 1.014 83 N CA 1.283 54.273 53.050 -0.100 0.000 0.735 83 N CB -0.840 37.608 38.487 -0.065 0.000 0.924 83 N HN 0.832 nan 8.380 nan 0.000 0.540 84 E N -2.851 117.226 120.200 -0.205 0.000 2.791 84 E HA -0.271 4.079 4.350 0.001 0.000 0.271 84 E C -0.535 175.893 176.600 -0.286 0.000 1.044 84 E CA 1.019 57.266 56.400 -0.256 0.000 0.814 84 E CB -1.011 28.592 29.700 -0.162 0.000 1.400 84 E HN 0.572 nan 8.360 nan 0.000 0.423 85 K N -0.013 120.201 120.400 -0.310 0.000 2.482 85 K HA 0.377 4.697 4.320 0.001 0.000 0.251 85 K C -0.854 175.592 176.600 -0.257 0.000 0.936 85 K CA -0.615 55.535 56.287 -0.229 0.000 0.791 85 K CB 1.118 33.564 32.500 -0.089 0.000 1.213 85 K HN 0.014 nan 8.250 nan 0.000 0.428 86 W N 1.229 122.505 121.300 -0.041 0.000 2.202 86 W HA 0.305 4.965 4.660 0.001 0.000 0.332 86 W C 1.122 177.641 176.519 -0.001 0.000 1.263 86 W CA -0.107 57.216 57.345 -0.037 0.000 1.223 86 W CB 0.781 30.200 29.460 -0.068 0.000 1.128 86 W HN 0.725 nan 8.180 nan 0.000 0.573 87 G N 1.273 110.266 108.800 0.321 0.000 2.695 87 G HA2 0.362 4.322 3.960 0.001 0.000 0.213 87 G HA3 0.362 4.322 3.960 0.001 0.000 0.213 87 G C -0.433 174.578 174.900 0.185 0.000 1.406 87 G CA -0.978 44.245 45.100 0.206 0.000 1.049 87 G HN 0.295 nan 8.290 nan 0.000 0.573 88 R N 1.416 122.004 120.500 0.146 0.000 2.351 88 R HA 0.103 4.443 4.340 0.001 0.000 0.318 88 R C -0.143 176.236 176.300 0.132 0.000 1.055 88 R CA 0.148 56.315 56.100 0.111 0.000 0.968 88 R CB 0.362 30.712 30.300 0.084 0.000 0.974 88 R HN 0.547 nan 8.270 nan 0.000 0.439 89 E N 2.501 122.750 120.200 0.082 0.000 2.384 89 E HA -0.014 4.336 4.350 0.001 0.000 0.266 89 E C -0.401 176.243 176.600 0.074 0.000 1.012 89 E CA 0.397 56.829 56.400 0.054 0.000 0.901 89 E CB 0.688 30.368 29.700 -0.034 0.000 0.967 89 E HN 0.341 nan 8.360 nan 0.000 0.435 90 E N 3.031 123.299 120.200 0.112 0.000 2.129 90 E HA 0.316 4.667 4.350 0.001 0.000 0.268 90 E C -0.607 175.986 176.600 -0.012 0.000 0.900 90 E CA -0.300 56.161 56.400 0.102 0.000 0.755 90 E CB 1.198 31.040 29.700 0.236 0.000 1.117 90 E HN 0.330 nan 8.360 nan 0.000 0.410 91 I N 2.701 123.216 120.570 -0.091 0.000 2.339 91 I HA 0.204 4.374 4.170 0.001 0.000 0.290 91 I C -0.126 175.789 176.117 -0.336 0.000 0.994 91 I CA -0.513 60.605 61.300 -0.303 0.000 1.191 91 I CB 1.699 39.432 38.000 -0.445 0.000 1.343 91 I HN 0.323 nan 8.210 nan 0.000 0.458 92 T N 5.691 120.044 114.554 -0.335 0.000 2.767 92 T HA 0.271 4.621 4.350 0.001 0.000 0.288 92 T C 0.379 174.882 174.700 -0.328 0.000 0.963 92 T CA -0.060 61.917 62.100 -0.206 0.000 1.019 92 T CB 0.848 69.662 68.868 -0.090 0.000 0.923 92 T HN 0.339 nan 8.240 nan 0.000 0.468 93 Y N 0.447 120.733 120.300 -0.024 0.000 2.509 93 Y HA 0.150 4.700 4.550 0.001 0.000 0.270 93 Y C 1.632 177.526 175.900 -0.010 0.000 1.103 93 Y CA -0.301 57.783 58.100 -0.026 0.000 1.278 93 Y CB 0.348 38.797 38.460 -0.020 0.000 1.087 93 Y HN 0.490 nan 8.280 nan 0.000 0.542 94 D N 1.149 121.627 120.400 0.129 0.000 2.600 94 D HA -0.024 4.617 4.640 0.001 0.000 0.226 94 D C -0.298 176.031 176.300 0.048 0.000 1.119 94 D CA 0.383 54.432 54.000 0.083 0.000 1.051 94 D CB -0.233 40.610 40.800 0.072 0.000 1.106 94 D HN -0.053 nan 8.370 nan 0.000 0.491 95 T N 2.490 117.077 114.554 0.055 0.000 2.771 95 T HA 0.340 4.691 4.350 0.001 0.000 0.291 95 T C -1.394 173.330 174.700 0.040 0.000 0.954 95 T CA -1.613 60.522 62.100 0.059 0.000 1.045 95 T CB 1.401 70.321 68.868 0.087 0.000 0.917 95 T HN 0.195 nan 8.240 nan 0.000 0.484 96 P HA 0.167 nan 4.420 nan 0.000 0.240 96 P C -0.062 177.167 177.300 -0.118 0.000 1.190 96 P CA -0.014 63.007 63.100 -0.131 0.000 0.781 96 P CB 0.065 31.614 31.700 -0.252 0.000 0.931 97 F N 1.469 121.482 119.950 0.105 0.000 2.443 97 F HA 0.345 4.873 4.527 0.001 0.000 0.353 97 F C 1.215 177.129 175.800 0.190 0.000 1.101 97 F CA 0.328 58.440 58.000 0.187 0.000 1.226 97 F CB 0.514 39.693 39.000 0.300 0.000 1.140 97 F HN -0.327 nan 8.300 nan 0.000 0.557 98 K N 2.387 122.950 120.400 0.271 0.000 2.527 98 K HA 0.357 4.678 4.320 0.001 0.000 0.260 98 K C -0.604 175.916 176.600 -0.133 0.000 0.937 98 K CA -1.068 55.267 56.287 0.080 0.000 0.826 98 K CB 2.288 34.827 32.500 0.066 0.000 1.359 98 K HN 0.570 nan 8.250 nan 0.000 0.434 99 R N 1.418 121.758 120.500 -0.267 0.000 2.640 99 R HA -0.046 4.295 4.340 0.001 0.000 0.270 99 R C 0.014 176.209 176.300 -0.175 0.000 1.024 99 R CA 0.856 56.765 56.100 -0.319 0.000 1.085 99 R CB 0.057 30.216 30.300 -0.234 0.000 0.963 99 R HN 0.701 nan 8.270 nan 0.000 0.426 100 E N -0.615 119.444 120.200 -0.234 0.000 3.801 100 E HA -0.210 4.141 4.350 0.001 0.000 0.319 100 E C -0.629 176.002 176.600 0.051 0.000 0.784 100 E CA 1.009 57.383 56.400 -0.043 0.000 1.183 100 E CB -0.480 29.251 29.700 0.051 0.000 1.601 100 E HN 0.430 nan 8.360 nan 0.000 0.441 101 K N 0.824 121.185 120.400 -0.066 0.000 2.203 101 K HA 0.495 4.815 4.320 0.001 0.000 0.251 101 K C -0.033 176.659 176.600 0.154 0.000 0.944 101 K CA -0.591 55.751 56.287 0.090 0.000 0.829 101 K CB 1.958 34.508 32.500 0.084 0.000 1.125 101 K HN -0.113 nan 8.250 nan 0.000 0.430 102 S N 1.788 117.605 115.700 0.195 0.000 2.592 102 S HA 0.519 4.989 4.470 0.001 0.000 0.271 102 S C -0.177 174.514 174.600 0.152 0.000 1.326 102 S CA -0.477 57.798 58.200 0.125 0.000 1.024 102 S CB 0.028 63.279 63.200 0.085 0.000 0.921 102 S HN 0.453 nan 8.310 nan 0.000 0.527 103 F N -0.747 119.279 119.950 0.126 0.000 2.643 103 F HA 0.751 5.278 4.527 0.001 0.000 0.314 103 F C -0.706 175.143 175.800 0.081 0.000 1.096 103 F CA -1.201 56.853 58.000 0.091 0.000 0.953 103 F CB 1.370 40.488 39.000 0.198 0.000 1.345 103 F HN 0.509 nan 8.300 nan 0.000 0.468 104 E N 2.147 122.530 120.200 0.305 0.000 2.224 104 E HA 0.585 4.936 4.350 0.001 0.000 0.265 104 E C -1.772 174.984 176.600 0.261 0.000 0.878 104 E CA -0.708 55.830 56.400 0.231 0.000 0.759 104 E CB 1.793 31.544 29.700 0.086 0.000 1.164 104 E HN 0.759 nan 8.360 nan 0.000 0.414 105 I N 4.258 124.992 120.570 0.274 0.000 2.354 105 I HA 0.271 4.441 4.170 0.001 0.000 0.292 105 I C -0.705 175.413 176.117 0.002 0.000 0.989 105 I CA -0.929 60.435 61.300 0.107 0.000 1.188 105 I CB 1.778 39.814 38.000 0.060 0.000 1.342 105 I HN 0.287 nan 8.210 nan 0.000 0.457 106 V N 7.734 127.630 119.914 -0.030 0.000 2.378 106 V HA 0.415 4.536 4.120 0.001 0.000 0.288 106 V C 0.006 176.076 176.094 -0.040 0.000 1.016 106 V CA -0.437 61.840 62.300 -0.037 0.000 0.840 106 V CB 1.477 33.293 31.823 -0.011 0.000 0.994 106 V HN 0.477 nan 8.190 nan 0.000 0.431 107 I N 5.654 126.202 120.570 -0.037 0.000 2.307 107 I HA 0.420 4.591 4.170 0.001 0.000 0.289 107 I C 0.025 176.201 176.117 0.099 0.000 1.021 107 I CA -0.108 61.211 61.300 0.031 0.000 1.224 107 I CB 1.310 39.330 38.000 0.033 0.000 1.376 107 I HN 0.583 nan 8.210 nan 0.000 0.470 108 M N 7.505 127.182 119.600 0.129 0.000 2.113 108 M HA 0.390 4.871 4.480 0.001 0.000 0.352 108 M C -1.094 175.335 176.300 0.215 0.000 1.170 108 M CA -0.506 54.877 55.300 0.137 0.000 1.053 108 M CB 1.051 33.707 32.600 0.093 0.000 1.601 108 M HN 0.268 nan 8.290 nan 0.000 0.459 109 V N 7.234 127.283 119.914 0.225 0.000 2.368 109 V HA 0.306 4.426 4.120 0.001 0.000 0.266 109 V C 0.219 176.366 176.094 0.089 0.000 1.045 109 V CA -0.354 62.071 62.300 0.208 0.000 0.899 109 V CB 0.371 32.355 31.823 0.269 0.000 1.006 109 V HN 0.849 nan 8.190 nan 0.000 0.470 110 L N 3.535 124.772 121.223 0.024 0.000 2.492 110 L HA 0.496 4.837 4.340 0.001 0.000 0.263 110 L C 1.677 178.583 176.870 0.061 0.000 1.062 110 L CA -0.727 54.124 54.840 0.020 0.000 0.817 110 L CB 0.810 42.856 42.059 -0.021 0.000 1.441 110 L HN 0.492 nan 8.230 nan 0.000 0.493 111 K N -0.204 120.215 120.400 0.033 0.000 2.057 111 K HA -0.138 4.182 4.320 0.001 0.000 0.207 111 K C 0.692 177.353 176.600 0.100 0.000 1.049 111 K CA 1.715 58.027 56.287 0.043 0.000 0.931 111 K CB 0.202 32.711 32.500 0.015 0.000 0.714 111 K HN 0.558 nan 8.250 nan 0.000 0.440 112 D N -0.219 120.189 120.400 0.014 0.000 2.449 112 D HA 0.007 4.648 4.640 0.001 0.000 0.210 112 D C -0.077 175.967 176.300 -0.427 0.000 1.094 112 D CA 0.371 54.345 54.000 -0.043 0.000 0.846 112 D CB 0.733 41.495 40.800 -0.065 0.000 1.003 112 D HN 0.215 nan 8.370 nan 0.000 0.504 113 K N -0.208 119.796 120.400 -0.660 0.000 2.579 113 K HA 0.249 4.569 4.320 0.001 0.000 0.284 113 K C -1.512 174.613 176.600 -0.790 0.000 0.990 113 K CA -0.606 55.139 56.287 -0.902 0.000 0.880 113 K CB 0.687 32.964 32.500 -0.371 0.000 1.488 113 K HN -0.316 nan 8.250 nan 0.000 0.425 114 F N 1.163 120.876 119.950 -0.395 0.000 2.394 114 F HA 0.342 4.869 4.527 0.001 0.000 0.340 114 F C 0.742 176.475 175.800 -0.112 0.000 1.105 114 F CA -0.209 57.658 58.000 -0.223 0.000 1.124 114 F CB 1.511 40.208 39.000 -0.506 0.000 1.145 114 F HN 0.464 nan 8.300 nan 0.000 0.505 115 Q N 3.023 122.920 119.800 0.161 0.000 2.341 115 Q HA 0.619 4.960 4.340 0.001 0.000 0.268 115 Q C -1.902 174.186 176.000 0.146 0.000 1.013 115 Q CA -0.555 55.349 55.803 0.168 0.000 0.798 115 Q CB 1.645 30.471 28.738 0.148 0.000 1.253 115 Q HN 0.574 nan 8.270 nan 0.000 0.457 116 V N 2.555 122.525 119.914 0.094 0.000 2.448 116 V HA 0.822 4.942 4.120 0.001 0.000 0.295 116 V C -0.475 175.579 176.094 -0.066 0.000 1.025 116 V CA -0.671 61.636 62.300 0.012 0.000 0.859 116 V CB 1.393 33.223 31.823 0.011 0.000 0.988 116 V HN 0.853 nan 8.190 nan 0.000 0.431 117 A N 4.404 127.206 122.820 -0.029 0.000 2.350 117 A HA 0.935 5.256 4.320 0.001 0.000 0.324 117 A C -0.975 176.593 177.584 -0.027 0.000 1.118 117 A CA -0.604 51.417 52.037 -0.027 0.000 0.783 117 A CB 1.828 20.847 19.000 0.032 0.000 1.236 117 A HN 0.690 nan 8.150 nan 0.000 0.457 118 V N 2.469 122.359 119.914 -0.040 0.000 2.588 118 V HA 0.355 4.476 4.120 0.001 0.000 0.304 118 V C -0.403 175.655 176.094 -0.059 0.000 1.042 118 V CA -0.833 61.429 62.300 -0.063 0.000 0.877 118 V CB 1.456 33.162 31.823 -0.196 0.000 0.996 118 V HN 0.981 nan 8.190 nan 0.000 0.425 119 N N 3.477 122.167 118.700 -0.017 0.000 2.725 119 N HA -0.199 4.541 4.740 0.001 0.000 0.251 119 N C 1.097 176.606 175.510 -0.000 0.000 1.031 119 N CA 1.595 54.643 53.050 -0.003 0.000 0.720 119 N CB -1.121 37.351 38.487 -0.025 0.000 0.930 119 N HN 1.664 nan 8.380 nan 0.000 0.543 120 G N -1.265 107.540 108.800 0.009 0.000 2.153 120 G HA2 -0.362 3.599 3.960 0.001 0.000 0.252 120 G HA3 -0.362 3.599 3.960 0.001 0.000 0.252 120 G C -0.043 174.871 174.900 0.023 0.000 0.994 120 G CA 0.939 46.049 45.100 0.016 0.000 0.698 120 G HN 0.781 nan 8.290 nan 0.000 0.521 121 K N -0.130 120.282 120.400 0.021 0.000 2.468 121 K HA 0.447 4.767 4.320 0.001 0.000 0.252 121 K C -0.005 176.628 176.600 0.055 0.000 0.932 121 K CA -1.024 55.288 56.287 0.042 0.000 0.794 121 K CB 0.975 33.490 32.500 0.026 0.000 1.241 121 K HN 0.207 nan 8.250 nan 0.000 0.428 122 H N 2.793 121.876 119.070 0.022 0.000 2.964 122 H HA 0.019 4.575 4.556 0.001 0.000 0.328 122 H C -0.468 174.887 175.328 0.045 0.000 1.030 122 H CA 1.264 57.333 56.048 0.034 0.000 1.445 122 H CB 1.086 30.867 29.762 0.033 0.000 1.449 122 H HN 0.734 nan 8.280 nan 0.000 0.581 123 T N 5.623 119.818 114.554 -0.599 0.000 3.085 123 T HA 0.131 4.482 4.350 0.001 0.000 0.241 123 T C -0.308 174.187 174.700 -0.341 0.000 0.988 123 T CA 0.716 62.634 62.100 -0.302 0.000 1.117 123 T CB 0.315 69.129 68.868 -0.091 0.000 0.978 123 T HN 0.594 nan 8.240 nan 0.000 0.454 124 L N -1.186 119.741 121.223 -0.493 0.000 2.869 124 L HA 0.677 5.018 4.340 0.001 0.000 0.265 124 L C -2.096 174.824 176.870 0.083 0.000 1.011 124 L CA -1.182 53.612 54.840 -0.077 0.000 0.913 124 L CB 1.143 43.259 42.059 0.096 0.000 1.490 124 L HN -0.088 nan 8.230 nan 0.000 0.410 125 L N 1.050 122.401 121.223 0.213 0.000 2.333 125 L HA 0.663 5.003 4.340 0.001 0.000 0.269 125 L C -1.592 175.408 176.870 0.216 0.000 1.010 125 L CA -0.750 54.210 54.840 0.201 0.000 0.818 125 L CB 2.184 44.337 42.059 0.157 0.000 1.306 125 L HN 0.791 nan 8.230 nan 0.000 0.430 126 Y N 0.663 120.948 120.300 -0.026 0.000 2.307 126 Y HA 0.510 5.060 4.550 0.001 0.000 0.323 126 Y C 0.278 176.085 175.900 -0.154 0.000 1.100 126 Y CA -0.742 57.331 58.100 -0.045 0.000 1.140 126 Y CB 1.674 40.087 38.460 -0.079 0.000 1.159 126 Y HN 0.590 nan 8.280 nan 0.000 0.436 127 G N 4.486 113.032 108.800 -0.424 0.000 2.441 127 G HA2 0.107 4.068 3.960 0.001 0.000 0.243 127 G HA3 0.107 4.068 3.960 0.001 0.000 0.243 127 G C -0.524 174.145 174.900 -0.385 0.000 1.281 127 G CA -0.336 44.514 45.100 -0.416 0.000 0.854 127 G HN 0.708 nan 8.290 nan 0.000 0.560 128 H N 1.383 120.356 119.070 -0.162 0.000 2.928 128 H HA 0.101 4.657 4.556 0.001 0.000 0.338 128 H C 1.106 176.428 175.328 -0.010 0.000 1.047 128 H CA 0.431 56.446 56.048 -0.054 0.000 1.435 128 H CB 1.355 31.044 29.762 -0.122 0.000 1.428 128 H HN 0.618 nan 8.280 nan 0.000 0.590 129 R N 2.021 122.659 120.500 0.230 0.000 2.191 129 R HA 0.292 4.633 4.340 0.001 0.000 0.196 129 R C 0.427 176.818 176.300 0.151 0.000 0.991 129 R CA 0.254 56.447 56.100 0.155 0.000 1.075 129 R CB 0.811 31.220 30.300 0.181 0.000 1.040 129 R HN 0.406 nan 8.270 nan 0.000 0.526 130 I N 0.818 121.507 120.570 0.197 0.000 2.498 130 I HA 0.265 4.435 4.170 0.001 0.000 0.301 130 I C 0.611 176.780 176.117 0.088 0.000 0.984 130 I CA -0.920 60.460 61.300 0.133 0.000 1.204 130 I CB 1.637 39.722 38.000 0.143 0.000 1.362 130 I HN 0.066 nan 8.210 nan 0.000 0.471 131 G N 5.106 113.921 108.800 0.024 0.000 2.313 131 G HA2 0.127 4.087 3.960 0.001 0.000 0.250 131 G HA3 0.127 4.087 3.960 0.001 0.000 0.250 131 G C -1.367 173.477 174.900 -0.094 0.000 1.281 131 G CA -0.737 44.330 45.100 -0.055 0.000 0.917 131 G HN 0.493 nan 8.290 nan 0.000 0.501 132 P HA -0.161 nan 4.420 nan 0.000 0.219 132 P C 1.545 178.820 177.300 -0.041 0.000 1.146 132 P CA 1.155 64.128 63.100 -0.212 0.000 0.808 132 P CB 0.285 31.670 31.700 -0.525 0.000 0.779 133 E N 1.344 121.512 120.200 -0.052 0.000 2.333 133 E HA -0.180 4.170 4.350 0.001 0.000 0.198 133 E C 1.310 177.917 176.600 0.013 0.000 1.007 133 E CA 1.055 57.449 56.400 -0.009 0.000 0.845 133 E CB -0.783 28.907 29.700 -0.018 0.000 0.766 133 E HN 0.299 nan 8.360 nan 0.000 0.507 134 K N 0.622 121.035 120.400 0.021 0.000 2.487 134 K HA 0.190 4.511 4.320 0.001 0.000 0.192 134 K C 0.535 177.172 176.600 0.061 0.000 1.027 134 K CA 0.085 56.393 56.287 0.036 0.000 1.054 134 K CB 0.168 32.690 32.500 0.036 0.000 0.824 134 K HN 0.219 nan 8.250 nan 0.000 0.510 135 I N 2.541 123.163 120.570 0.088 0.000 2.325 135 I HA -0.010 4.160 4.170 0.001 0.000 0.291 135 I C 0.351 176.525 176.117 0.096 0.000 1.019 135 I CA -0.152 61.221 61.300 0.121 0.000 1.302 135 I CB 0.983 39.100 38.000 0.195 0.000 1.401 135 I HN 0.068 nan 8.210 nan 0.000 0.485 136 D N 2.119 122.565 120.400 0.076 0.000 2.539 136 D HA 0.103 4.744 4.640 0.001 0.000 0.232 136 D C -0.096 176.235 176.300 0.051 0.000 1.256 136 D CA -0.067 53.962 54.000 0.049 0.000 0.810 136 D CB 0.651 41.461 40.800 0.018 0.000 1.090 136 D HN 0.282 nan 8.370 nan 0.000 0.519 137 T N 0.793 115.397 114.554 0.084 0.000 2.952 137 T HA 0.456 4.807 4.350 0.001 0.000 0.305 137 T C -1.497 173.284 174.700 0.135 0.000 1.064 137 T CA -0.662 61.486 62.100 0.080 0.000 1.008 137 T CB 2.171 71.069 68.868 0.049 0.000 1.078 137 T HN 0.071 nan 8.240 nan 0.000 0.459 138 L N 2.934 124.255 121.223 0.164 0.000 2.296 138 L HA 0.844 5.185 4.340 0.001 0.000 0.286 138 L C 0.098 177.062 176.870 0.158 0.000 1.023 138 L CA 0.040 55.019 54.840 0.231 0.000 0.812 138 L CB 0.869 43.166 42.059 0.398 0.000 1.223 138 L HN 0.790 nan 8.230 nan 0.000 0.421 139 G N 6.050 114.947 108.800 0.161 0.000 2.461 139 G HA2 0.680 4.641 3.960 0.001 0.000 0.323 139 G HA3 0.680 4.641 3.960 0.001 0.000 0.323 139 G C -1.207 173.677 174.900 -0.026 0.000 1.229 139 G CA -0.446 44.668 45.100 0.023 0.000 0.941 139 G HN 0.589 nan 8.290 nan 0.000 0.477 140 I N 1.838 122.199 120.570 -0.348 0.000 2.468 140 I HA 0.378 4.549 4.170 0.001 0.000 0.285 140 I C -1.206 174.696 176.117 -0.358 0.000 1.039 140 I CA -0.683 60.537 61.300 -0.133 0.000 1.074 140 I CB 1.764 39.788 38.000 0.039 0.000 1.228 140 I HN 0.407 nan 8.210 nan 0.000 0.436 141 Y N 3.428 123.829 120.300 0.169 0.000 2.634 141 Y HA 0.874 5.424 4.550 0.001 0.000 0.340 141 Y C 0.772 176.764 175.900 0.154 0.000 1.058 141 Y CA -0.704 57.479 58.100 0.139 0.000 1.081 141 Y CB 1.562 40.090 38.460 0.115 0.000 1.295 141 Y HN 0.770 nan 8.280 nan 0.000 0.487 142 G N 0.897 109.873 108.800 0.294 0.000 2.545 142 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 142 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 142 G C -1.302 173.705 174.900 0.177 0.000 1.314 142 G CA -1.015 44.216 45.100 0.220 0.000 0.906 142 G HN 0.531 nan 8.290 nan 0.000 0.563 143 K N 0.174 120.686 120.400 0.188 0.000 2.257 143 K HA 0.591 4.912 4.320 0.001 0.000 0.270 143 K C -0.684 175.970 176.600 0.090 0.000 1.098 143 K CA -0.312 56.051 56.287 0.128 0.000 0.943 143 K CB 1.607 34.181 32.500 0.124 0.000 1.316 143 K HN 0.872 nan 8.250 nan 0.000 0.447 144 V N 2.641 122.538 119.914 -0.029 0.000 3.098 144 V HA 0.240 4.360 4.120 0.001 0.000 0.294 144 V C -1.771 174.236 176.094 -0.145 0.000 1.351 144 V CA -0.911 61.264 62.300 -0.210 0.000 0.999 144 V CB 2.338 33.768 31.823 -0.655 0.000 1.104 144 V HN 0.868 nan 8.190 nan 0.000 0.438 145 N N 6.030 124.635 118.700 -0.159 0.000 2.479 145 N HA 0.506 5.247 4.740 0.001 0.000 0.261 145 N C -1.333 173.944 175.510 -0.389 0.000 0.979 145 N CA -0.691 52.258 53.050 -0.168 0.000 0.930 145 N CB 0.998 39.466 38.487 -0.032 0.000 1.172 145 N HN 0.543 nan 8.380 nan 0.000 0.499 146 I N 3.872 124.240 120.570 -0.338 0.000 2.354 146 I HA 0.164 4.334 4.170 0.001 0.000 0.292 146 I C 0.582 176.492 176.117 -0.345 0.000 0.989 146 I CA -0.354 60.707 61.300 -0.399 0.000 1.188 146 I CB 1.081 38.924 38.000 -0.262 0.000 1.342 146 I HN 0.747 nan 8.210 nan 0.000 0.457 147 H N 2.924 121.903 119.070 -0.152 0.000 2.451 147 H HA 0.126 4.682 4.556 0.001 0.000 0.294 147 H C 0.372 175.663 175.328 -0.061 0.000 1.028 147 H CA 0.283 56.274 56.048 -0.094 0.000 1.349 147 H CB 0.518 30.220 29.762 -0.101 0.000 1.444 147 H HN 0.649 nan 8.280 nan 0.000 0.538 148 S N 0.249 115.923 115.700 -0.043 0.000 2.537 148 S HA 0.481 4.951 4.470 0.001 0.000 0.271 148 S C -1.259 173.198 174.600 -0.239 0.000 1.148 148 S CA -1.016 57.104 58.200 -0.134 0.000 0.868 148 S CB 1.703 64.868 63.200 -0.058 0.000 1.115 148 S HN 0.143 nan 8.310 nan 0.000 0.461 149 I N 1.744 122.111 120.570 -0.339 0.000 2.418 149 I HA 0.681 4.851 4.170 0.001 0.000 0.287 149 I C 0.415 176.252 176.117 -0.468 0.000 1.008 149 I CA -0.625 60.428 61.300 -0.412 0.000 1.104 149 I CB 1.976 39.709 38.000 -0.444 0.000 1.264 149 I HN 0.943 nan 8.210 nan 0.000 0.438 150 G N 5.239 113.717 108.800 -0.537 0.000 2.481 150 G HA2 0.790 4.751 3.960 0.001 0.000 0.315 150 G HA3 0.790 4.751 3.960 0.001 0.000 0.315 150 G C -1.458 173.044 174.900 -0.664 0.000 1.231 150 G CA -0.345 44.492 45.100 -0.438 0.000 0.968 150 G HN 0.311 nan 8.290 nan 0.000 0.482 151 F N 0.057 119.929 119.950 -0.130 0.000 2.551 151 F HA 0.690 5.217 4.527 0.001 0.000 0.316 151 F C 0.428 176.011 175.800 -0.361 0.000 1.089 151 F CA -0.890 56.941 58.000 -0.282 0.000 0.915 151 F CB 2.988 41.851 39.000 -0.229 0.000 1.186 151 F HN 0.400 nan 8.300 nan 0.000 0.456 152 S N 3.291 118.761 115.700 -0.384 0.000 2.746 152 S HA 0.684 5.155 4.470 0.001 0.000 0.273 152 S C -1.146 173.204 174.600 -0.416 0.000 1.172 152 S CA -0.415 57.619 58.200 -0.277 0.000 1.116 152 S CB -0.150 62.975 63.200 -0.125 0.000 1.057 152 S HN 0.403 nan 8.310 nan 0.000 0.483 153 F N 0.000 120.011 119.950 0.102 0.000 2.286 153 F HA 0.000 4.527 4.527 0.001 0.000 0.279 153 F CA 0.000 58.045 58.000 0.075 0.000 1.383 153 F CB 0.000 39.035 39.000 0.058 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574